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6-[5-[5-[5-[5-(5-Hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 4a53a694-987e-4281-a0c4-5159de2f577b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 6-[5-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H92O19/c1-27-35-14-15-42(57)55(35,8)43-26-41-54(7)18-17-34(20-33(54)16-19-56(41,74-27)75-43)69-44-22-37(60-10)50(29(3)65-44)71-46-24-39(62-12)52(31(5)67-46)73-48-25-40(63-13)53(32(6)68-48)72-47-23-38(61-11)51(30(4)66-47)70-45-21-36(59-9)49(58)28(2)64-45/h27-41,43-53,58H,14-26H2,1-13H3
InChI Key VZNHBCCAYKHEEP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H92O19
Molecular Weight 1069.30 g/mol
Exact Mass 1068.62328070 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 6.13
H-Bond Acceptor 19
H-Bond Donor 1
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[5-[5-[5-[5-(5-Hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9616 96.16%
Caco-2 - 0.8631 86.31%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7059 70.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8728 87.28%
OATP1B3 inhibitior + 0.8628 86.28%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9802 98.02%
P-glycoprotein inhibitior + 0.7516 75.16%
P-glycoprotein substrate + 0.5147 51.47%
CYP3A4 substrate + 0.7339 73.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8424 84.24%
CYP3A4 inhibition - 0.8879 88.79%
CYP2C9 inhibition - 0.8984 89.84%
CYP2C19 inhibition - 0.8645 86.45%
CYP2D6 inhibition - 0.9566 95.66%
CYP1A2 inhibition - 0.7252 72.52%
CYP2C8 inhibition - 0.6420 64.20%
CYP inhibitory promiscuity - 0.9797 97.97%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6111 61.11%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9025 90.25%
Skin irritation - 0.6444 64.44%
Skin corrosion - 0.8921 89.21%
Ames mutagenesis - 0.7054 70.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7661 76.61%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6839 68.39%
skin sensitisation - 0.8959 89.59%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7958 79.58%
Acute Oral Toxicity (c) I 0.2839 28.39%
Estrogen receptor binding + 0.8205 82.05%
Androgen receptor binding + 0.7303 73.03%
Thyroid receptor binding + 0.5353 53.53%
Glucocorticoid receptor binding + 0.7664 76.64%
Aromatase binding + 0.6863 68.63%
PPAR gamma + 0.7966 79.66%
Honey bee toxicity - 0.6908 69.08%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.8910 89.10%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.84% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.77% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.13% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.50% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.13% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.05% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.85% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 87.69% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.05% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.09% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.00% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.99% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.66% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.19% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.48% 97.33%
CHEMBL5255 O00206 Toll-like receptor 4 81.73% 92.50%
CHEMBL1871 P10275 Androgen Receptor 81.57% 96.43%
CHEMBL2581 P07339 Cathepsin D 81.42% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 80.20% 94.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Asclepias tuberosa

Cross-Links

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PubChem 75163295
LOTUS LTS0111869
wikiData Q105299867